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Compound Detail

CHEMBL4437501

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COc1ccc(C(=O)Oc2ccc(C(=O)C3=C4OC(C)(C)[C@@H](CC=C(C)C)C[C@@]45C[C@@H](CC=C(C)C)C(C)(C)[C@H]4CCC(C)(C)O[C@]45OC3=O)cc2OC(=O)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437501
Phase Preclinical
Structure Type MOL
InChI Key YHMAFVNILMTRQJ-ZFCSWVFZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

889.1
MW (Da)
11.60
ALogP
11
HBA
0
HBD
132.9
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H64O11
MW 889.10
Aromatic Rings 3
Heavy Atoms 65
NP-Likeness 1.06

Literature References

PubMed DOI Target Context # Activities
30500683 10.1016/j.ejmech.2018.11.046 HEL 1
30500683 10.1016/j.ejmech.2018.11.046 K562 1
30500683 10.1016/j.ejmech.2018.11.046 HeLa 1
30500683 10.1016/j.ejmech.2018.11.046 MCF7 1
30500683 10.1016/j.ejmech.2018.11.046 A549 1

Data from ChEMBL 36 via Core Engine